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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C*V LiCN	¹Σ
1	2	no	CS	¹A^'
1	3	yes	C*V LiNC	¹Σ

	hartrees
Energy at 0K	-100.075548
Energy at 298.15K	-100.074648
HF Energy	-99.777959
Nuclear repulsion energy	27.280169

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2192	2072	6.68
2	Σ	615	581	128.40
3	Π	186	176	43.90
3	Π	186	176	43.90

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.098
C2	0.000	0.000	-0.151
N3	0.000	0.000	1.029

	Li1	C2	N3
Li1		1.9461	3.1263
C2	1.9461		1.1803
N3	3.1263	1.1803

All results from a given calculation for LiCN (lithium cyanide)

using model chemistry: QCISD/6-31+G**

States and conformations

Conformer 1 (C*V LiCN)

Conformer 2 (CS)

Conformer 3 (C*V LiNC)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-100.078642
Energy at 298.15K	-100.077814
HF Energy	-99.783349
Nuclear repulsion energy	28.829824

	hartrees
Energy at 0K	-100.080028
Energy at 298.15K	-100.079001
HF Energy	-99.789094
Nuclear repulsion energy	28.022862

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2122	2006	143.13
2	Σ	697	658	163.34
3	Π	133	126	38.80
3	Π	133	126	38.80

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	180.000		Li1	N3	C2	0.000
C2	Li1	N3	0.000

	Li1	C2	N3
Li1		2.1849	1.8552
C2	2.1849		1.1905
N3	1.8552	1.1905

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	58.094		Li1	N3	C2	88.898
C2	Li1	N3	33.008

	Li1	C2	N3
Li1		2.9915	1.8009
C2	2.9915		1.1906
N3	1.8009	1.1906